Datasets:
CID
int64 | SID
int64 | target
int64 |
|---|---|---|
1,581,462
| 24,802,453
| 0
|
9,585,902
| 49,667,877
| 0
|
930,177
| 26,666,716
| 0
|
9,585,823
| 47,204,613
| 0
|
5,923,263
| 26,666,715
| 0
|
2,168,368
| 47,204,616
| 0
|
3,534,516
| 26,666,718
| 0
|
796,220
| 47,204,615
| 0
|
3,835,866
| 26,666,717
| 0
|
2,898,569
| 47,204,608
| 0
|
24,892,683
| 51,090,666
| 0
|
607,170
| 24,802,459
| 0
|
6,049,016
| 24,802,460
| 0
|
24,817,628
| 49,818,701
| 0
|
698,094
| 47,204,611
| 0
|
1,482,942
| 24,820,234
| 0
|
5,391,131
| 24,802,461
| 0
|
6,489,074
| 47,204,605
| 0
|
16,002,448
| 49,667,868
| 0
|
9,620,348
| 26,666,725
| 0
|
2,872,194
| 24,802,463
| 0
|
3,732,217
| 26,666,727
| 0
|
22,334,826
| 49,667,866
| 0
|
535,637
| 24,802,464
| 0
|
4,521,024
| 24,820,235
| 0
|
3,423,834
| 49,667,865
| 0
|
135,420,690
| 26,666,720
| 0
|
3,599,332
| 49,667,873
| 0
|
135,420,693
| 26,666,721
| 0
|
22,514,420
| 49,818,691
| 0
|
135,421,027
| 26,666,719
| 0
|
6,502,643
| 47,204,600
| 0
|
6,487,593
| 47,204,603
| 0
|
24,792,964
| 49,732,083
| 0
|
6,884,595
| 26,666,722
| 0
|
16,370,445
| 47,204,602
| 0
|
5,293,677
| 26,666,732
| 0
|
6,502,652
| 47,204,596
| 0
|
4,792,870
| 49,732,109
| 0
|
2,878,808
| 24,788,896
| 0
|
694,979
| 24,802,438
| 0
|
6,471,175
| 47,204,598
| 0
|
2,931,207
| 49,667,890
| 0
|
4,187,904
| 24,820,210
| 0
|
593,958
| 49,667,891
| 0
|
2,506,565
| 57,266,509
| 0
|
1,478,410
| 24,820,211
| 0
|
6,489,076
| 47,204,592
| 0
|
1,244,597
| 49,732,105
| 0
|
950,682
| 26,666,729
| 0
|
6,488,665
| 47,204,593
| 0
|
3,469,571
| 49,732,106
| 0
|
793,168
| 24,788,899
| 0
|
3,231,739
| 47,204,594
| 0
|
4,093,866
| 49,667,894
| 0
|
9,579,633
| 24,802,444
| 0
|
16,802,943
| 49,732,107
| 0
|
1,359,161
| 24,788,898
| 0
|
9,635,666
| 26,666,731
| 0
|
694,571
| 24,802,446
| 0
|
6,492,156
| 47,204,588
| 0
|
1,472,874
| 24,820,216
| 0
|
3,109,726
| 24,802,445
| 0
|
745,098
| 49,667,885
| 0
|
6,492,155
| 47,204,589
| 0
|
6,885,132
| 26,666,741
| 0
|
2,961,273
| 24,788,904
| 0
|
1,490,896
| 24,820,218
| 0
|
6,885,440
| 26,666,742
| 0
|
2,964,336
| 49,732,103
| 0
|
961,861
| 24,788,903
| 0
|
2,963,518
| 49,732,096
| 0
|
6,502,646
| 47,204,585
| 0
|
722,013
| 24,802,449
| 0
|
3,599,499
| 49,667,889
| 0
|
854,897
| 26,666,738
| 0
|
10,037,511
| 49,667,842
| 0
|
1,102,396
| 47,204,583
| 0
|
914,635
| 26,666,685
| 0
|
3,877,450
| 49,667,840
| 0
|
24,761,201
| 49,667,841
| 0
|
7,194,107
| 57,266,556
| 0
|
6,489,078
| 47,204,581
| 0
|
97,550
| 24,820,192
| 0
|
1,541,659
| 24,802,421
| 0
|
135,628,803
| 49,667,843
| 0
|
6,502,650
| 47,204,580
| 0
|
4,305,433
| 26,666,682
| 0
|
6,502,651
| 47,204,579
| 0
|
688,002
| 49,667,846
| 0
|
2,958,025
| 24,788,881
| 0
|
3,604,297
| 24,820,198
| 0
|
6,502,644
| 47,204,576
| 0
|
4,725,757
| 47,204,577
| 0
|
3,160,182
| 24,802,425
| 0
|
6,499,711
| 47,204,575
| 0
|
16,682,514
| 26,666,678
| 0
|
8,283,075
| 57,266,567
| 0
|
6,620,052
| 24,788,885
| 0
|
4,727,225
| 47,204,574
| 0
|
The Rab9_promoter_activator_CID_SID dataset is a part of the study "Predicting Novel Functional Roles of Designed Small Biomolecules: An ML Approach Utilizing PubChem Compound and Substance Identifiers (CID-SID ML model)" https://doi.org/10.48550/arXiv.2501.02154
This dataset contains 54,540 rows, each representing a unique small molecule sample. Of these, 9,138 are Rab9 promoter activators and 54,951 are not so. It includes 3 columns, which are features.
Column Details
- Column 1: CID (PubChem identifier of the compounds that are Rab9 promoter activators)
- Column 2: SID (PubChem identifier of the substances that are Rab9 promoter activators)
- Column 3: target: "1": The molecule is a Rab9 promoter activator; "0": The molecule is not a Rab9 promoter activator.
The PubChem CIDs and SIDs of the considered small biomolecule, and their labels were taken from PubChem AID 485297 bioassay https://pubchem.ncbi.nlm.nih.gov/bioassay/485297 "qHTS Assay for Rab9 Promoter Activators", which contains 9,133 active compounds out of 320,603 small biomolecules. The inactive samples were reduced to 45,402 samples by merging the dataset above with the dataset of PubChem AID 1996 bioassay https://pubchem.ncbi.nlm.nih.gov/bioassay/1996 "Aqueous Solubility from MLSMR Stock Solutions", on CID, keeping only the common compounds for both bioassays.
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